@Article{BarretoViLoMaPaAq:2007:QuChCa,
               author = "Barreto, Patr{\'{\i}}cia Regina Pereira and Vilela, Alessandra 
                         F. A. and Lombardi, Andrea and Maciel, Glauciete S. and 
                         Palazzetti, Federico and Aquilanti, Vincenzo",
          affiliation = "{Instituto Nacional de Pesquisas Espaciais (INPE)} and Instituto 
                         de F{\'{\i}}sica, Universidade de Bras{\'{\i}}lia (UNB) and 
                         Dipartimento di Chimica, Universit{\`a} di Perugia and 
                         Dipartimento di Chimica, Universit{\`a} di Perugia and 
                         Dipartimento di Chimica, Universit{\`a} di Perugia and 
                         Dipartimento di Chimica, Universit{\`a} di Perugia",
                title = "The Hydrogen Peroxide-Rare Gas Systems: Quantum Chemical 
                         Calculations and Hyperspherical Harmonic Representation of the 
                         Potential Energy Surface for Atom-Floppy Molecule Interactions",
              journal = "Journal of Physical Chemistry A",
                 year = "2007",
               volume = "x",
             abstract = "A quantum chemical exploration is reported on the interaction 
                         potentials of H2O2 with the rare gases, He, Ne, Ar, Kr, and Xe. 
                         Hydrogen peroxide (the simplest example of chiral molecule in its 
                         equilibrium geometry) is modeled as rigid except for the torsional 
                         mode around the O-O bond. However, on the basis of previous work 
                         (Maciel, G. S.; et al. Chem. Phys. Lett. 2006 432, 383), the 
                         internal mode description is based, rather than on the vectors of 
                         the usual valence picture, on the orthogonal local representation, 
                         which was demonstrated useful for molecular dynamics simulations, 
                         because the torsion around the vector joining the center-of-mass 
                         of the two OH radicals mimics accurately the adiabatic reaction 
                         path for chirality changing isomerization, following the torsional 
                         potential energy profile from equilibrium through the barriers for 
                         the trans and cis geometries. The basic motivation of this work is 
                         the determination of potential energy surfaces for the 
                         interactions to be used in classical and quantum simulations of 
                         molecular collisions, specifically those leading to chirality 
                         changes of possible relevance in the modeling of prebiotic 
                         phenomena. Particular attention is devoted to the definition of 
                         coordinates and expansion formulas for the potentials, allowing 
                         for a faithful representation of geometrical and symmetry 
                         properties of these systems, prototypical of the interaction of an 
                         atom with a floppy molecule..",
           copyholder = "SID/SCD",
                  doi = "10.1021/jp076268v",
                  url = "http://dx.doi.org/10.1021/jp076268v",
                 issn = "1089-5639",
           targetfile = "the hydrogen peroxide.pdf",
        urlaccessdate = "27 abr. 2024"
}